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Title: | Penambatan Molekular Senyawa Aktif Kunyit (Curcuma longa L) dan Teh Hitam (Camellia sinensis) pada Enzim Asparagin Endopeptidase |
Other Titles: | Molecular Docking of Turmeric (Curcuma longa L) and Black Tea (Camellia sinensis) Active Compound Against Asparagine Endopeptidase Enzyme |
Authors: | Hasan, Akhmad Endang Zainal Andrianto, Dimas Kurniasih, Rini Komalasari, Putri Ratna |
Issue Date: | 2021 |
Publisher: | IPB University |
Abstract: | Asparagin Endopeptidase (AEP) memiliki peran dalam penyakit Alzheimer (PA) untuk membelah protein prekursor amiloid dan protein tau sehingga menyebabkan plak Aβ dan Tangels, keduanya merupakan penyebab utama PA. Penelitian ini bertujuan untuk menguji aktivitas senyawa aktif dari kunyit dan teh hitam pada AEP melalui penambatan molekuler. Bioavalibilitas ligan diprediksi berdasarkan karakteristik molekuler pada aturan Lipinski. Prediksi toksisitas ligan dilakukan pada laman ADMET properties. Reseptor diperoleh dari database PDB:5LUB. Ligan uji berasal dari senyawa aktif teh hitam dan kunyit. Hasil penambatan dengan binding energy tertinggi yang berasal dari teh hitam adalah asam galat (3,1330 kkal/mol), kaempferol (3,1800 kkal/mol) dan katekin (2,4170 kkal/mol), sementara itu ligan uji kunyit diantaranya, prokurkumadiol (4,0060 kkal/mol), epiprokurkumenol (2,3430 kkal/mol) dan dehidrokurdion (4,4560 kkal/mol). Kebanyakan ligan memiliki interaksi dengan residu sisi aktif, oleh karena itu, beberapa senyawa aktif tersebut diprediksi berpotensi besar menghambat AEP. Asparagine Endopeptidase (AEP) have a role in Alzheimer's disease (AD) which cleaves amyloid precursor protein (APP) and tau causing production of Aβ plaque and Tangels, which are main cause of AD. This study aims to examine the inhibition activity of the active compounds of turmeric and black in AEP through molecular docking. The bioavalibility of ligands is predicted based on the molecular characteristics of the Lipinski rule. The prediction of ligand toxicity was carried out on the ADMET properties. The receptors are obtained from the PDB:5LUB. The test ligands are derived from the active compounds of black tea and turmeric. The highest binding energy from black tea are (3,133gallic acid kcal/mol), kaempferol (3,1800 kcal/mol) and catechin (2,4170 kcal/mol), also ligans from turmeric are procurcumadiol (4,0060 kkal/mol), epiprocurcumenol (2,3430 kkal/mol) and dehydrocurcudione (4,4560 kkal/mol). Mostly ligands have interactions with active site residues, therefore, some of these active compounds are predicted to have great potential to inhibit AEP. |
URI: | http://repository.ipb.ac.id/handle/123456789/107699 |
Appears in Collections: | UT - Biochemistry |
Files in This Item:
File | Description | Size | Format | |
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Cover, Lembar Pengesahan, Prakata, Daftar Isi.pdf Restricted Access | Cover | 2.31 MB | Adobe PDF | View/Open |
G84170027_Putri Ratna Komalasari.pdf Restricted Access | Fullteks | 10.96 MB | Adobe PDF | View/Open |
Lampiran.pdf Restricted Access | Lampiran | 2.93 MB | Adobe PDF | View/Open |
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